2-(dimethylamino)-2-(3-methylphenyl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide

• ChemBase编号: 827794
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n12c(nnc1CCCCC2)CNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCc1nnc2n1CCCCC2)N(C)C
• InChI: InChI=1S/C19H27N5O/c1-14-8-7-9-15(12-14)18(23(2)3)19(25)20-13-17-22-21-16-10-5-4-6-11-24(16)17/h7-9,12,18H,4-6,10-11,13H2,1-3H3,(H,20,25)
• InChIKey: BLHFXOKTKPXVEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.111702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14014345
• LogD (pH = 7.4): 1.4349877
• Log P: 1.716336
• 摩尔折射率: 100.736 cm^3
• 极化性: 37.877655 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5